2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

C22H35N7 — CID 111701159

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(CC)N1CCc2ccccc2C1)NCCn1cnnc1CC
InChIInChI=1S/C22H35N7/c1-4-20(28-13-11-18-9-7-8-10-19(18)16-28)15-25-22(23-6-3)24-12-14-29-17-26-27-21(29)5-2/h7-10,17,20H,4-6,11-16H2,1-3H3,(H2,23,24,25)
InChIKeyVOZGWJNCQZPEBI-UHFFFAOYSA-N
MW397.57 g/mol
LogP2.23
Rot. Bonds9

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (PubChem CID 111701159) has the molecular formula C22H35N7 and a molecular weight of 397.57 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
PubChem CID111701159
Molecular FormulaC22H35N7
Molecular Weight397.57 g/mol
Exact Mass397.30
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(CC)N1CCc2ccccc2C1)NCCn1cnnc1CC
InChIInChI=1S/C22H35N7/c1-4-20(28-13-11-18-9-7-8-10-19(18)16-28)15-25-22(23-6-3)24-12-14-29-17-26-27-21(29)5-2/h7-10,17,20H,4-6,11-16H2,1-3H3,(H2,23,24,25)
InChIKeyVOZGWJNCQZPEBI-UHFFFAOYSA-N
XLogP2.23
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990466
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111516876
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895761
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700759
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111699653
1-ethyl-2-(2-ethylbutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990070
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111492367
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine
CID 111698617
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699685
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111699384
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111988669
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111514915

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (CID 111701159) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is CCN/C(=N\CC(CC)N1CCc2ccccc2C1)NCCn1cnnc1CC.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The InChIKey is VOZGWJNCQZPEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7/c1-4-20(28-13-11-18-9-7-8-10-19(18)16-28)15-25-22(23-6-3)24-12-14-29-17-26-27-21(29)5-2/h7-10,17,20H,4-6,11-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine has a molecular weight of 397.57 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111701159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).